CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192547 (2534946)

Formula C₂₂H₁₈N₆O

MW 382.42

InChIKey NADOKXPEOBZOFV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.9717

PSA 97.03

MR 113.34

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.069

PM7_Total_Energy_ev -4355.38654

PM7_Electronic_Energy_ev -35018.18847

PM7_Dipole_Debye 4.83555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 398.05

PM7_COSMO_Volue_cubic_ang 442.28

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 3.5408496503496503

OPENEYE_Name 4-isoindolin-2-yl-6-(7-quinolyl)pyrimidine-2-carbohydrazide

SMILES c1ccc2c(c1)CN(C2)c3cc(nc(n3)C(=O)NN)c4ccc5cccnc5c4

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccc2c(c1)nccc2)N1Cc2c(C1)cccc2

InChI 1/C22H18N6O/c23-27-22(29)21-25-19(15-8-7-14-6-3-9-24-18(14)10-15)11-20(26-21)28-12-16-4-1-2-5-17(16)13-28/h1-11H,12-13,23H2,(H,27,29)/f/h27H

InChI_3D 1S/C22H18N6O/c23-27-22(29)21-25-19(15-8-7-14-6-3-9-24-18(14)10-15)11-20(26-21)28-12-16-4-1-2-5-17(16)13-28/h1-11H,12-13,23H2,(H,27,29)

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,11,9,10,21,22,12,13,14,15,16,17,18,19,20,27,23,24,25,28,26,29/E:(1,2)(4,5)(12,13)(16,17)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;;;s3;s4s5;s6d9;d7;d8s14;s9d12;d10s13;s10;;s19;s14;s15;d11s16;s17d19;d18s19;s18s21s22;;s20s27;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s27;s27;s28;/rC:-1.2315,7.2948,0;-2.2373,7.2948,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;-.7236,6.4268,0;-2.7352,6.4268,0;.8707,1.5185,0;-.8676,2.5114,0;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;-1.2315,5.5588,0;-2.2386,5.5588,0;1.7414,1.0089,0;-.8675,1.5063,0;-1.735,3.009,0;-2.6023,1.5062,0;-3.4697,1.0086,0;-.9205,4.601,0;-2.5499,4.601,0;2.6125,1.5125,0;-1.7349,.9988,0;-2.6024,2.5113,0;-1.7351,4.009,0;-2.6079,-.4938,0;-3.4725,.0087,0;-4.3343,1.5111,0;-.9828,7.7285,0;-2.4879,7.7274,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-.2236,6.4268,0;-3.2352,6.427,0;.8707,2.0185,0;-.4349,2.7621,0;3.9191,1.2491,0;-.4637,4.8043,0;-.6705,4.168,0;-2.7999,4.1679,0;-3.0067,4.8043,0;-2.6093,-.9938,0;-2.1742,-.245,0;-3.9063,-.2401,0;

Duplicates CHEMBL5192547

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192547.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192547.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192547.sdf

Formula	C₂₂H₁₈N₆O
MW	382.42
InChIKey	NADOKXPEOBZOFV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.9717
PSA	97.03
MR	113.34
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.069
PM7_Total_Energy_ev	-4355.38654
PM7_Electronic_Energy_ev	-35018.18847
PM7_Dipole_Debye	4.83555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	398.05
PM7_COSMO_Volue_cubic_ang	442.28
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	3.5408496503496503
OPENEYE_Name	4-isoindolin-2-yl-6-(7-quinolyl)pyrimidine-2-carbohydrazide
SMILES	c1ccc2c(c1)CN(C2)c3cc(nc(n3)C(=O)NN)c4ccc5cccnc5c4
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccc2c(c1)nccc2)N1Cc2c(C1)cccc2
InChI	1/C22H18N6O/c23-27-22(29)21-25-19(15-8-7-14-6-3-9-24-18(14)10-15)11-20(26-21)28-12-16-4-1-2-5-17(16)13-28/h1-11H,12-13,23H2,(H,27,29)/f/h27H
InChI_3D	1S/C22H18N6O/c23-27-22(29)21-25-19(15-8-7-14-6-3-9-24-18(14)10-15)11-20(26-21)28-12-16-4-1-2-5-17(16)13-28/h1-11H,12-13,23H2,(H,27,29)
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,11,9,10,21,22,12,13,14,15,16,17,18,19,20,27,23,24,25,28,26,29/E:(1,2)(4,5)(12,13)(16,17)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;;;s3;s4s5;s6d9;d7;d8s14;s9d12;d10s13;s10;;s19;s14;s15;d11s16;s17d19;d18s19;s18s21s22;;s20s27;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s27;s27;s28;/rC:-1.2315,7.2948,0;-2.2373,7.2948,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;-.7236,6.4268,0;-2.7352,6.4268,0;.8707,1.5185,0;-.8676,2.5114,0;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;-1.2315,5.5588,0;-2.2386,5.5588,0;1.7414,1.0089,0;-.8675,1.5063,0;-1.735,3.009,0;-2.6023,1.5062,0;-3.4697,1.0086,0;-.9205,4.601,0;-2.5499,4.601,0;2.6125,1.5125,0;-1.7349,.9988,0;-2.6024,2.5113,0;-1.7351,4.009,0;-2.6079,-.4938,0;-3.4725,.0087,0;-4.3343,1.5111,0;-.9828,7.7285,0;-2.4879,7.7274,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-.2236,6.4268,0;-3.2352,6.427,0;.8707,2.0185,0;-.4349,2.7621,0;3.9191,1.2491,0;-.4637,4.8043,0;-.6705,4.168,0;-2.7999,4.1679,0;-3.0067,4.8043,0;-2.6093,-.9938,0;-2.1742,-.245,0;-3.9063,-.2401,0;
Duplicates	CHEMBL5192547
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192547.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192547.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192547.sdf